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O-Cresol
CAS: 95-48-7 | C7H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-48-7
Molecular Formula:
C7H8O
Molecular Weight:
108.13999999999999 g/mol
Names and Synonyms:
O-Cresol
Phenol, 2-methyl-
o-Cresol
2-Methylphenol
o-Hydroxytoluene
o-Methylphenol
o-Oxytoluene
2-Cresol
o-Methylphenylol
2-Hydroxytoluene
o-Toluol
1-Hydroxy-2-methylbenzene
o-Cresylic acid
1-Methyl-2-hydroxybenzene
NSC 23076
NSC 36809
Identifiers:
SMILES:
Cc1ccccc1O
InChI:
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.13999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.70062 | RDKit |
| molecular_mass | 108.14 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/O-Cresol None | Legacy Database |
| cas-boiling-point | 191-192 °C None | Legacy Database |
| cas-canonical-smile | OC=1C=CC=CC1C None | Legacy Database |
| cas-density | 1.047 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QWVGKYWNOKOFNN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 30 °C None | Legacy Database |
| cas-name | o-Cresol None | Legacy Database |
| wikipedia-name | o-Cresol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.843799999999995 | RDKit |
